Compound Detail
CHEMBL191973
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C[C@@H](NP(=O)(O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL191973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBWKRPXNZCXHHH-FOGDFJRCSA-N |
3
Targets
4
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
1.28
ALogP
9
HBA
5
HBD
177.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.92 | 5.55 | 1200.0 | 2 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4024.08 | ng.hr.mL-1 | Cercopithecidae |
| AUC | 1137.24 | ng.hr.mL-1 | Cercopithecidae |
| CL | - | mL.min-1.kg-1 | Cercopithecidae |
| Cmax | 1.8 | hr | Cercopithecidae |
| T1/2 | 0.8 | hr | Cercopithecidae |
| T1/2 | - | hr | Cercopithecidae |
| Tmax | 1.3 | hr | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1200.0 | nM | 5.92 | Effective concentration against human immunodeficiency virus type 1 in CEM cells | 15887959 |
| Human immunodeficiency virus 2 | EC50 | = | 3400.0 | nM | 5.47 | Effective concentration against human immunodeficiency virus type 2 in MT-4 cell... | 15887959 |
| Hepatitis B virus | EC50 | = | 5000.0 | nM | 5.3 | Effective concentration against HBV in Hep G2.2.15 cells | 15887959 |
| Human immunodeficiency virus 1 | EC50 | = | 6600.0 | nM | 5.18 | Effective concentration against human immunodeficiency virus type 1 in MT-4 cell... | 15887959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15887959 | 10.1021/jm0491400 | ADMET | 7 |
| 15887959 | 10.1021/jm0491400 | Human immunodeficiency virus 1 | 2 |
| 15887959 | 10.1021/jm0491400 | CCRF-CEM | 1 |
| 15887959 | 10.1021/jm0491400 | Hepatitis B virus | 1 |
| 15887959 | 10.1021/jm0491400 | HepG2 | 1 |
| 15887959 | 10.1021/jm0491400 | Human immunodeficiency virus 2 | 1 |
| 15887959 | 10.1021/jm0491400 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine